A30
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | OH | sing | 1.43Å | 1.39Å | |
| OH | CZ | sing | 1.36Å | 1.40Å | |
| CE1 | CZ | doub | 1.39Å | 1.40Å | Aromatic |
| CE1 | CD1 | sing | 1.38Å | 1.40Å | Aromatic |
| CZ | CE2 | sing | 1.39Å | 1.38Å | Aromatic |
| CD1 | CG | doub | 1.38Å | 1.40Å | Aromatic |
| CE2 | CD2 | doub | 1.38Å | 1.38Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.54Å | |
| O | C | doub | 1.21Å | 1.19Å | |
| CB | CA | sing | 1.53Å | 1.52Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.45Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | OH | 105.7° | 109.5° |
| C2 | C1 | H1 | 110.4° | 109.5° |
| C2 | C1 | H6 | 110.4° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| C1 | OH | CZ | 118.9° | 117.0° |
| OH | C1 | H1 | 110.4° | 109.4° |
| OH | C1 | H6 | 110.4° | 109.5° |
| OH | CZ | CE1 | 123.5° | 120.0° |
| OH | CZ | CE2 | 116.2° | 120.1° |
| CZ | CE1 | CD1 | 118.9° | 119.9° |
| CE1 | CZ | CE2 | 120.3° | 119.9° |
| CZ | CE1 | HE1 | 120.6° | 120.1° |
| CE1 | CD1 | CG | 120.0° | 120.1° |
| CE1 | CD1 | HD1 | 120.0° | 119.9° |
| CD1 | CE1 | HE1 | 120.5° | 120.0° |
| CZ | CE2 | CD2 | 120.7° | 119.9° |
| CZ | CE2 | HE2 | 119.6° | 120.0° |
| CD1 | CG | CD2 | 120.1° | 120.1° |
| CD1 | CG | CB | 122.8° | 120.0° |
| CG | CD1 | HD1 | 120.0° | 120.0° |
| CE2 | CD2 | CG | 120.0° | 120.1° |
| CE2 | CD2 | HD2 | 120.0° | 119.9° |
| CD2 | CE2 | HE2 | 119.7° | 120.1° |
| CD2 | CG | CB | 117.1° | 119.9° |
| CG | CD2 | HD2 | 120.0° | 120.0° |
| CG | CB | CA | 117.1° | 109.4° |
| CG | CB | HB2 | 107.6° | 109.5° |
| CG | CB | HB3 | 107.5° | 109.5° |
| O | C | CA | 120.6° | 120.0° |
| O | C | OXT | 123.2° | 120.0° |
| CB | CA | C | 110.8° | 109.5° |
| CB | CA | N | 108.9° | 109.5° |
| CB | CA | HA | 108.6° | 109.5° |
| CA | CB | HB2 | 107.5° | 109.5° |
| CA | CB | HB3 | 107.5° | 109.4° |
| C | CA | N | 110.3° | 109.5° |
| CA | C | OXT | 116.3° | 120.0° |
| C | CA | HA | 108.5° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 109.6° | 109.4° |
| C | OXT | HXT | 109.5° | 117.0° |
| H1 | C1 | H6 | 109.4° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H3 | C2 | H5 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | OH | H1 | 119.4° | 120.0° |
| C2 | C1 | OH | H6 | 119.4° | 120.0° |
| C2 | C1 | OH | CZ | 177.4° | 180.0° |
| C2 | C1 | H1 | H6 | 121.7° | 120.0° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C1 | OH | CZ | CE1 | 14.2° | 180.0° |
| C1 | OH | CZ | CE2 | 166.8° | 0.3° |
| OH | C1 | H1 | H6 | 121.7° | 120.0° |
| OH | C1 | C2 | H3 | 180.0° | 60.0° |
| OH | C1 | C2 | H4 | 60.0° | 60.0° |
| OH | C1 | C2 | H5 | 60.0° | 180.0° |
| OH | CZ | CE1 | CE2 | 178.9° | 179.7° |
| OH | CZ | CE1 | CD1 | 179.8° | 180.0° |
| OH | CZ | CE2 | CD2 | 179.8° | 179.8° |
| CZ | OH | C1 | H1 | 57.9° | 60.1° |
| CZ | OH | C1 | H6 | 63.2° | 59.9° |
| OH | CZ | CE1 | HE1 | 0.2° | 0.3° |
| OH | CZ | CE2 | HE2 | 0.2° | 0.3° |
| CZ | CE1 | CD1 | HE1 | 180.0° | 179.7° |
| CZ | CE1 | CD1 | CG | 0.6° | 0.1° |
| CE1 | CZ | CE2 | CD2 | 1.2° | 0.6° |
| CZ | CE1 | CD1 | HD1 | 179.3° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 178.8° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 1.3° | 0.3° |
| CE1 | CD1 | CG | HD1 | 180.0° | 180.0° |
| CE1 | CD1 | CG | CD2 | 0.1° | 0.0° |
| CE1 | CD1 | CG | CB | 178.1° | 179.8° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 179.5° |
| CZ | CE2 | CD2 | CG | 0.5° | 0.5° |
| CZ | CE2 | CD2 | HD2 | 179.5° | 179.5° |
| CE2 | CZ | CE1 | HE1 | 178.7° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.1° | 0.2° |
| CD1 | CG | CD2 | CB | 178.1° | 179.8° |
| CD1 | CG | CB | CA | 63.5° | 89.7° |
| CD1 | CG | CB | HB2 | 175.5° | 150.3° |
| CD1 | CG | CB | HB3 | 57.6° | 30.2° |
| CD1 | CG | CD2 | HD2 | 179.9° | 179.7° |
| CG | CD1 | CE1 | HE1 | 179.3° | 179.7° |
| CE2 | CD2 | CG | HD2 | 180.0° | 180.0° |
| CE2 | CD2 | CG | CB | 178.2° | 180.0° |
| CD2 | CG | CB | CA | 118.5° | 90.0° |
| CD2 | CG | CB | HB2 | 2.6° | 30.0° |
| CD2 | CG | CB | HB3 | 120.4° | 150.0° |
| CD2 | CG | CD1 | HD1 | 180.0° | 180.0° |
| CG | CD2 | CE2 | HE2 | 179.5° | 180.0° |
| CG | CB | CA | HB2 | 121.1° | 120.0° |
| CG | CB | CA | HB3 | 121.1° | 120.0° |
| CG | CB | CA | C | 43.5° | 175.0° |
| CG | CB | CA | N | 165.1° | 65.0° |
| CG | CB | CA | HA | 75.6° | 55.0° |
| CG | CB | HB2 | HB3 | 116.6° | 120.1° |
| CB | CG | CD1 | HD1 | 2.0° | 0.2° |
| CB | CG | CD2 | HD2 | 1.8° | 0.1° |
| O | C | CA | CB | 107.6° | 100.0° |
| O | C | CA | OXT | 178.7° | 180.0° |
| O | C | CA | N | 131.8° | 20.1° |
| O | C | CA | HA | 11.7° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| CB | CA | C | N | 120.7° | 120.1° |
| CB | CA | C | HA | 119.2° | 120.0° |
| CB | CA | N | HA | 118.7° | 120.0° |
| CB | CA | C | OXT | 73.7° | 80.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 63.9° |
| CA | CB | HB2 | HB3 | 116.5° | 120.0° |
| C | CA | N | HA | 119.5° | 120.0° |
| C | CA | N | H | 58.2° | 60.0° |
| C | CA | N | H2 | 61.8° | 176.0° |
| C | CA | CB | HB2 | 77.6° | 65.0° |
| C | CA | CB | HB3 | 164.6° | 55.0° |
| CA | C | OXT | HXT | 178.7° | 180.0° |
| N | CA | C | OXT | 46.9° | 160.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | HB2 | 44.0° | 55.0° |
| N | CA | CB | HB3 | 73.8° | 175.0° |
| OXT | C | CA | HA | 167.0° | 40.0° |
| H1 | C1 | C2 | H3 | 60.6° | 60.0° |
| H1 | C1 | C2 | H4 | 59.4° | 179.9° |
| H1 | C1 | C2 | H5 | 179.4° | 60.0° |
| H6 | C1 | C2 | H3 | 60.6° | 180.0° |
| H6 | C1 | C2 | H4 | 179.4° | 60.0° |
| H6 | C1 | C2 | H5 | 59.4° | 60.0° |
| H3 | C2 | H4 | H5 | 120.0° | 120.0° |
| H | N | CA | HA | 61.3° | 180.0° |
| H2 | N | CA | HA | 178.7° | 56.1° |
| HA | CA | CB | HB2 | 163.3° | 175.0° |
| HA | CA | CB | HB3 | 45.5° | 65.0° |
| HD1 | CD1 | CE1 | HE1 | 0.7° | 0.3° |
| HD2 | CD2 | CE2 | HE2 | 0.5° | 0.0° |
